Crystallography Open Database

Information card for entry 8107046

Preview

Coordinates	8107046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 Cl F N3 O S
Calculated formula	C26 H17 Cl F N3 O S
SMILES	Clc1ccc(c2nc(sc2)N2N=C(c3oc4c(c3)cccc4)CC2c2ccc(F)cc2)cc1
Title of publication	Crystal structure of 2-(3-(benzofuran-2-yl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-chlorophenyl)thiazole, C26H17ClFN3OS
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	911 - 912
a	6.4955 ± 0.0002 Å
b	14.6143 ± 0.0005 Å
c	22.6492 ± 0.0008 Å
α	90°
β	94.568 ± 0.001°
γ	90°
Cell volume	2143.2 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282455 (current)	2023-04-06	cif/ Adding structures of 8107046 via cif-deposit CGI script.	8107046.cif